(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H16FNO4S — CID 63841630

IUPAC(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H16FNO4S/c15-9-1-3-11(4-2-9)21-6-5-13(18)16-8-10(17)7-12(16)14(19)20/h1-4,10,12,17H,5-8H2,(H,19,20)/t10-,12+/m1/s1
InChIKeyZLUBCZMFXMRSIE-PWSUYJOCSA-N
MW313.35 g/mol
LogP1.35
Rot. Bonds5

About (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63841630) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63841630
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H16FNO4S/c15-9-1-3-11(4-2-9)21-6-5-13(18)16-8-10(17)7-12(16)14(19)20/h1-4,10,12,17H,5-8H2,(H,19,20)/t10-,12+/m1/s1
InChIKeyZLUBCZMFXMRSIE-PWSUYJOCSA-N
XLogP1.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714567
(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
1-[3-(4-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356850
(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652
1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083841
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
(2S)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153262
(2R,4R)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000573
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
(2R,4R)-1-[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 166299622

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63841630) is (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZLUBCZMFXMRSIE-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-9-1-3-11(4-2-9)21-6-5-13(18)16-8-10(17)7-12(16)14(19)20/h1-4,10,12,17H,5-8H2,(H,19,20)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63841630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).